element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 17:09:54 -161.633891 2.918410 BFGS: 1 17:09:54 -162.105773 1.235713 BFGS: 2 17:09:54 -162.253351 0.712322 BFGS: 3 17:09:54 -162.276376 0.400165 BFGS: 4 17:09:54 -162.294874 0.330013 BFGS: 5 17:09:54 -162.304984 0.273634 BFGS: 6 17:09:54 -162.317886 0.319886 BFGS: 7 17:09:54 -162.328334 0.344571 BFGS: 8 17:09:54 -162.340838 0.356961 BFGS: 9 17:09:54 -162.351820 0.320235 BFGS: 10 17:09:54 -162.361656 0.268251 BFGS: 11 17:09:55 -162.370523 0.279098 BFGS: 12 17:09:55 -162.379444 0.290534 BFGS: 13 17:09:55 -162.392516 0.313262 BFGS: 14 17:09:55 -162.409322 0.470571 BFGS: 15 17:09:55 -162.429608 0.533755 BFGS: 16 17:09:55 -162.452932 0.509772 BFGS: 17 17:09:55 -162.478568 0.495072 BFGS: 18 17:09:55 -162.505785 0.524795 BFGS: 19 17:09:55 -162.534708 0.531969 BFGS: 20 17:09:55 -162.564542 0.529978 BFGS: 21 17:09:55 -162.600071 0.565453 BFGS: 22 17:09:55 -162.635792 0.671189 BFGS: 23 17:09:55 -162.673494 0.772019 BFGS: 24 17:09:55 -162.713901 0.862402 BFGS: 25 17:09:55 -162.757346 0.942636 BFGS: 26 17:09:55 -162.800984 1.005975 BFGS: 27 17:09:55 -162.851123 1.059315 BFGS: 28 17:09:55 -162.892446 1.082979 BFGS: 29 17:09:56 -162.946448 1.095596 BFGS: 30 17:09:56 -162.996896 1.066318 BFGS: 31 17:09:56 -163.059804 0.980076 BFGS: 32 17:09:56 -163.122283 0.814524 BFGS: 33 17:09:56 -163.188322 0.541092 BFGS: 34 17:09:56 -163.228007 0.589789 BFGS: 35 17:09:56 -163.251603 0.595074 BFGS: 36 17:09:56 -163.272139 0.523683 BFGS: 37 17:09:56 -163.296371 0.437981 BFGS: 38 17:09:56 -163.325618 0.506299 BFGS: 39 17:09:56 -163.355315 0.529070 BFGS: 40 17:09:56 -163.385933 0.516106 BFGS: 41 17:09:56 -163.417070 0.563511 BFGS: 42 17:09:56 -163.447619 0.619538 BFGS: 43 17:09:56 -163.477519 0.653436 BFGS: 44 17:09:56 -163.506859 0.667592 BFGS: 45 17:09:56 -163.535688 0.663201 BFGS: 46 17:09:56 -163.562598 0.641187 BFGS: 47 17:09:56 -163.589547 0.603551 BFGS: 48 17:09:57 -163.613620 0.551759 BFGS: 49 17:09:57 -163.635005 0.485795 BFGS: 50 17:09:57 -163.654655 0.407529 BFGS: 51 17:09:57 -163.673040 0.320261 BFGS: 52 17:09:57 -163.689462 0.357718 BFGS: 53 17:09:57 -163.705205 0.381804 BFGS: 54 17:09:57 -163.721664 0.377388 BFGS: 55 17:09:57 -163.739066 0.374574 BFGS: 56 17:09:57 -163.757280 0.376628 BFGS: 57 17:09:57 -163.778030 0.369124 BFGS: 58 17:09:57 -163.793246 0.370734 BFGS: 59 17:09:57 -163.810055 0.318412 BFGS: 60 17:09:57 -163.821702 0.251673 BFGS: 61 17:09:57 -163.830475 0.223115 BFGS: 62 17:09:57 -163.838139 0.177397 BFGS: 63 17:09:57 -163.842839 0.146705 BFGS: 64 17:09:57 -163.846295 0.100607 BFGS: 65 17:09:57 -163.848655 0.105665 BFGS: 66 17:09:57 -163.849926 0.119098 BFGS: 67 17:09:58 -163.850763 0.090835 BFGS: 68 17:09:58 -163.851516 0.088211 BFGS: 69 17:09:58 -163.852570 0.076966 BFGS: 70 17:09:58 -163.853570 0.087107 BFGS: 71 17:09:58 -163.854553 0.082663 BFGS: 72 17:09:58 -163.854553 0.055061 BFGS: 73 17:09:58 -163.854731 0.043771 BFGS: 74 17:09:58 -163.854639 0.044649 BFGS: 75 17:09:58 -163.854757 0.049817 BFGS: 76 17:09:58 -163.854990 0.047871 BFGS: 77 17:09:58 -163.855211 0.033303 BFGS: 78 17:09:58 -163.855465 0.038795 BFGS: 79 17:09:58 -163.855579 0.034120 BFGS: 80 17:09:58 -163.855643 0.023784 BFGS: 81 17:09:58 -163.855719 0.014239 BFGS: 82 17:09:58 -163.855675 0.018971 BFGS: 83 17:09:58 -163.855794 0.021653 BFGS: 84 17:09:59 -163.855929 0.020101 BFGS: 85 17:09:59 -163.856330 0.017684 BFGS: 86 17:09:59 -163.856012 0.013338 BFGS: 87 17:09:59 -163.856025 0.012599 BFGS: 88 17:09:59 -163.856035 0.010620 BFGS: 89 17:09:59 -163.855963 0.007443 BFGS: 90 17:09:59 -163.855889 0.005018 BFGS: 91 17:09:59 -163.855891 0.004005 BFGS: 92 17:09:59 -163.855891 0.003122 BFGS: 93 17:09:59 -163.855893 0.002821 BFGS: 94 17:09:59 -163.855892 0.002501 BFGS: 95 17:09:59 -163.855893 0.002244 BFGS: 96 17:09:59 -163.855893 0.002819 BFGS: 97 17:09:59 -163.855893 0.003028 BFGS: 98 17:09:59 -163.855892 0.002285 BFGS: 99 17:09:59 -163.855893 0.002125 BFGS: 100 17:09:59 -163.855893 0.001537 BFGS: 101 17:10:00 -163.855892 0.001039 BFGS: 102 17:10:00 -163.855891 0.000943 BFGS: 103 17:10:00 -163.855893 0.000733 BFGS: 104 17:10:00 -163.855895 0.000418 BFGS: 105 17:10:00 -163.855892 0.000411 BFGS: 106 17:10:00 -163.855892 0.000479 BFGS: 107 17:10:00 -163.855890 0.000374 BFGS: 108 17:10:00 -163.855890 0.000286 BFGS: 109 17:10:00 -163.855893 0.000347 BFGS: 110 17:10:00 -163.855893 0.000325 BFGS: 111 17:10:00 -163.855893 0.000236 BFGS: 112 17:10:00 -163.855892 0.000213 BFGS: 113 17:10:00 -163.855892 0.000199 BFGS: 114 17:10:00 -163.855891 0.000189 BFGS: 115 17:10:00 -163.855892 0.000215 BFGS: 116 17:10:00 -163.855891 0.000183 BFGS: 117 17:10:00 -163.855893 0.000143 BFGS: 118 17:10:01 -163.855893 0.000112 BFGS: 119 17:10:01 -163.855893 0.000064 BFGS: 120 17:10:01 -163.855893 0.000049 BFGS: 121 17:10:01 -163.855891 0.000049 BFGS: 122 17:10:01 -163.855893 0.000063 BFGS: 123 17:10:01 -163.855892 0.000084 BFGS: 124 17:10:01 -163.855892 0.000102 BFGS: 125 17:10:01 -163.855893 0.000100 BFGS: 126 17:10:01 -163.855892 0.000072 BFGS: 127 17:10:01 -163.855893 0.000039 BFGS: 128 17:10:01 -163.855892 0.000031 BFGS: 129 17:10:01 -163.855893 0.000015 BFGS: 130 17:10:01 -163.855892 0.000005 BFGS: 131 17:10:01 -163.855894 0.000002 BFGS: 132 17:10:02 -163.855892 0.000002 BFGS: 133 17:10:02 -163.855893 0.000001 BFGS: 134 17:10:02 -163.855892 0.000001 BFGS: 135 17:10:02 -163.855893 0.000001 BFGS: 136 17:10:02 -163.855892 0.000001 BFGS: 137 17:10:02 -163.855893 0.000001 BFGS: 138 17:10:02 -163.855891 0.000001 BFGS: 139 17:10:02 -163.855892 0.000000 BFGS: 140 17:10:02 -163.855893 0.000001 BFGS: 141 17:10:02 -163.855895 0.000055 BFGS: 142 17:10:02 -163.855893 0.000071 BFGS: 143 17:10:02 -163.855892 0.000026 BFGS: 144 17:10:02 -163.855894 0.000015 BFGS: 145 17:10:03 -163.855893 0.000011 BFGS: 146 17:10:03 -163.855892 0.000004 BFGS: 147 17:10:03 -163.855892 0.000002 BFGS: 148 17:10:03 -163.855892 0.000001 BFGS: 149 17:10:03 -163.855892 0.000001 BFGS: 150 17:10:03 -163.855893 0.000001 BFGS: 151 17:10:03 -163.855894 0.000001 BFGS: 152 17:10:03 -163.855893 0.000001 BFGS: 153 17:10:03 -163.855893 0.000001 BFGS: 154 17:10:03 -163.855893 0.000001 BFGS: 155 17:10:03 -163.855893 0.000001 BFGS: 156 17:10:03 -163.855894 0.000001 BFGS: 157 17:10:03 -163.855893 0.000000 BFGS: 158 17:10:03 -163.855892 0.000001 BFGS: 159 17:10:03 -163.855892 0.000001 BFGS: 160 17:10:04 -163.855892 0.000001 BFGS: 161 17:10:04 -163.855893 0.000001 BFGS: 162 17:10:04 -163.855892 0.000001 BFGS: 163 17:10:04 -163.855895 0.000055 BFGS: 164 17:10:04 -163.855892 0.000059 BFGS: 165 17:10:04 -163.855893 0.000022 BFGS: 166 17:10:04 -163.855894 0.000008 BFGS: 167 17:10:04 -163.855892 0.000004 BFGS: 168 17:10:04 -163.855893 0.000005 BFGS: 169 17:10:04 -163.855893 0.000004 BFGS: 170 17:10:04 -163.855892 0.000002 BFGS: 171 17:10:04 -163.855891 0.000001 BFGS: 172 17:10:04 -163.855892 0.000001 BFGS: 173 17:10:04 -163.855892 0.000000 BFGS: 174 17:10:04 -163.855891 0.000000 BFGS: 175 17:10:05 -163.855892 0.000000 BFGS: 176 17:10:05 -163.855893 0.000000 BFGS: 177 17:10:05 -163.855892 0.000001 BFGS: 178 17:10:05 -163.855894 0.000055 BFGS: 179 17:10:05 -163.855894 0.000003 BFGS: 180 17:10:05 -163.855894 0.000006 BFGS: 181 17:10:05 -163.855892 0.000001 BFGS: 182 17:10:05 -163.855893 0.000001 BFGS: 183 17:10:05 -163.855893 0.000001 BFGS: 184 17:10:05 -163.855892 0.000001 BFGS: 185 17:10:05 -163.855892 0.000000 BFGS: 186 17:10:05 -163.855893 0.000000 BFGS: 187 17:10:05 -163.855894 0.000001 BFGS: 188 17:10:05 -163.855894 0.000055 BFGS: 189 17:10:05 -163.855893 0.000005 BFGS: 190 17:10:05 -163.855893 0.000001 BFGS: 191 17:10:06 -163.855893 0.000001 BFGS: 192 17:10:06 -163.855891 0.000001 BFGS: 193 17:10:06 -163.855892 0.000000 BFGS: 194 17:10:06 -163.855891 0.000055 BFGS: 195 17:10:06 -163.855893 0.000001 BFGS: 196 17:10:06 -163.855892 0.000001 BFGS: 197 17:10:06 -163.855893 0.000001 BFGS: 198 17:10:06 -163.855892 0.000001 BFGS: 199 17:10:06 -163.855892 0.000001 BFGS: 200 17:10:06 -163.855891 0.000000 BFGS: 201 17:10:06 -163.855892 0.000001 BFGS: 202 17:10:06 -163.855892 0.000001 BFGS: 203 17:10:06 -163.855892 0.000001 BFGS: 204 17:10:06 -163.855893 0.000001 BFGS: 205 17:10:06 -163.855893 0.000001 BFGS: 206 17:10:06 -163.855892 0.000001 BFGS: 207 17:10:07 -163.855892 0.000000 BFGS: 208 17:10:07 -163.855892 0.000001 BFGS: 209 17:10:07 -163.855891 0.000000 BFGS: 210 17:10:07 -163.855892 0.000000 BFGS: 211 17:10:07 -163.855891 0.000000 BFGS: 212 17:10:07 -163.855893 0.000055 BFGS: 213 17:10:07 -163.855893 0.000002 BFGS: 214 17:10:07 -163.855892 0.000001 BFGS: 215 17:10:07 -163.855893 0.000001 BFGS: 216 17:10:07 -163.855892 0.000000 BFGS: 217 17:10:07 -163.855894 0.000000 BFGS: 218 17:10:07 -163.855893 0.000001 BFGS: 219 17:10:07 -163.855892 0.000001 BFGS: 220 17:10:07 -163.855893 0.000001 BFGS: 221 17:10:07 -163.855894 0.000001 BFGS: 222 17:10:07 -163.855893 0.000000 BFGS: 223 17:10:08 -163.855893 0.000000 BFGS: 224 17:10:08 -163.855892 0.000000 BFGS: 225 17:10:08 -163.855894 0.000055 BFGS: 226 17:10:08 -163.855892 0.000001 BFGS: 227 17:10:08 -163.855892 0.000000 BFGS: 228 17:10:08 -163.855893 0.000001 BFGS: 229 17:10:08 -163.855892 0.000001 BFGS: 230 17:10:08 -163.855893 0.000001 BFGS: 231 17:10:08 -163.855892 0.000001 BFGS: 232 17:10:08 -163.855893 0.000001 BFGS: 233 17:10:08 -163.855893 0.000000 BFGS: 234 17:10:08 -163.855892 0.000001 BFGS: 235 17:10:08 -163.855894 0.000055 BFGS: 236 17:10:08 -163.855892 0.000001 BFGS: 237 17:10:08 -163.855893 0.000000 BFGS: 238 17:10:08 -163.855892 0.000000 BFGS: 239 17:10:09 -163.855893 0.000055 BFGS: 240 17:10:09 -163.855892 0.000001 BFGS: 241 17:10:09 -163.855893 0.000001 BFGS: 242 17:10:09 -163.855894 0.000001 BFGS: 243 17:10:09 -163.855893 0.000000 BFGS: 244 17:10:09 -163.855893 0.000000 BFGS: 245 17:10:09 -163.855893 0.000001 BFGS: 246 17:10:09 -163.855893 0.000001 BFGS: 247 17:10:09 -163.855892 0.000001 BFGS: 248 17:10:09 -163.855893 0.000001 BFGS: 249 17:10:09 -163.855892 0.000001 BFGS: 250 17:10:09 -163.855894 0.000000 BFGS: 251 17:10:09 -163.855891 0.000000 BFGS: 252 17:10:09 -163.855893 0.000001 BFGS: 253 17:10:09 -163.855892 0.000001 BFGS: 254 17:10:09 -163.855893 0.000001 BFGS: 255 17:10:10 -163.855892 0.000001 BFGS: 256 17:10:10 -163.855893 0.000001 BFGS: 257 17:10:10 -163.855893 0.000000 BFGS: 258 17:10:10 -163.855893 0.000001 BFGS: 259 17:10:10 -163.855891 0.000001 BFGS: 260 17:10:10 -163.855895 0.000055 BFGS: 261 17:10:10 -163.855893 0.000001 BFGS: 262 17:10:10 -163.855893 0.000001 BFGS: 263 17:10:10 -163.855893 0.000001 BFGS: 264 17:10:10 -163.855892 0.000001 BFGS: 265 17:10:10 -163.855894 0.000001 BFGS: 266 17:10:10 -163.855892 0.000000 BFGS: 267 17:10:10 -163.855893 0.000001 BFGS: 268 17:10:10 -163.855893 0.000001 BFGS: 269 17:10:10 -163.855893 0.000001 BFGS: 270 17:10:11 -163.855892 0.000001 BFGS: 271 17:10:11 -163.855893 0.000001 BFGS: 272 17:10:11 -163.855893 0.000001 BFGS: 273 17:10:11 -163.855894 0.000000 BFGS: 274 17:10:11 -163.855893 0.000000 BFGS: 275 17:10:11 -163.855894 0.000055 BFGS: 276 17:10:11 -163.855892 0.000001 BFGS: 277 17:10:11 -163.855895 0.000055 BFGS: 278 17:10:11 -163.855892 0.000001 BFGS: 279 17:10:11 -163.855892 0.000000 BFGS: 280 17:10:11 -163.855891 0.000001 BFGS: 281 17:10:11 -163.855894 0.000055 BFGS: 282 17:10:11 -163.855892 0.000001 BFGS: 283 17:10:11 -163.855893 0.000000 BFGS: 284 17:10:11 -163.855892 0.000001 BFGS: 285 17:10:11 -163.855892 0.000001 BFGS: 286 17:10:12 -163.855892 0.000001 BFGS: 287 17:10:12 -163.855892 0.000001 BFGS: 288 17:10:12 -163.855893 0.000001 BFGS: 289 17:10:12 -163.855892 0.000001 BFGS: 290 17:10:12 -163.855893 0.000001 BFGS: 291 17:10:12 -163.855891 0.000001 BFGS: 292 17:10:12 -163.855893 0.000001 BFGS: 293 17:10:12 -163.855893 0.000001 BFGS: 294 17:10:12 -163.855893 0.000001 BFGS: 295 17:10:12 -163.855893 0.000000 BFGS: 296 17:10:12 -163.855893 0.000001 BFGS: 297 17:10:12 -163.855894 0.000000 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9709 17:23:33 -163.855893 0.000001 BFGS: 9710 17:23:33 -163.855892 0.000001 BFGS: 9711 17:23:33 -163.855893 0.000001 BFGS: 9712 17:23:34 -163.855892 0.000001 BFGS: 9713 17:23:34 -163.855893 0.000001 BFGS: 9714 17:23:34 -163.855892 0.000001 BFGS: 9715 17:23:34 -163.855893 0.000001 BFGS: 9716 17:23:34 -163.855892 0.000001 BFGS: 9717 17:23:34 -163.855893 0.000001 BFGS: 9718 17:23:34 -163.855892 0.000001 BFGS: 9719 17:23:34 -163.855894 0.000054 BFGS: 9720 17:23:34 -163.855893 0.000001 BFGS: 9721 17:23:34 -163.855894 0.000054 BFGS: 9722 17:23:34 -163.855892 0.000002 BFGS: 9723 17:23:35 -163.855893 0.000001 BFGS: 9724 17:23:35 -163.855892 0.000001 BFGS: 9725 17:23:35 -163.855893 0.000001 BFGS: 9726 17:23:35 -163.855893 0.000001 BFGS: 9727 17:23:35 -163.855892 0.000001 BFGS: 9728 17:23:35 -163.855893 0.000001 BFGS: 9729 17:23:35 -163.855892 0.000001 BFGS: 9730 17:23:35 -163.855893 0.000001 BFGS: 9731 17:23:35 -163.855892 0.000001 BFGS: 9732 17:23:35 -163.855893 0.000001 BFGS: 9733 17:23:35 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0.000001 BFGS: 9758 17:23:38 -163.855893 0.000001 BFGS: 9759 17:23:38 -163.855892 0.000001 BFGS: 9760 17:23:38 -163.855893 0.000001 BFGS: 9761 17:23:38 -163.855892 0.000001 BFGS: 9762 17:23:38 -163.855893 0.000001 BFGS: 9763 17:23:38 -163.855892 0.000001 BFGS: 9764 17:23:38 -163.855893 0.000001 BFGS: 9765 17:23:38 -163.855892 0.000001 BFGS: 9766 17:23:39 -163.855893 0.000001 BFGS: 9767 17:23:39 -163.855892 0.000001 BFGS: 9768 17:23:39 -163.855893 0.000001 BFGS: 9769 17:23:39 -163.855892 0.000001 BFGS: 9770 17:23:39 -163.855894 0.000054 BFGS: 9771 17:23:39 -163.855893 0.000001 BFGS: 9772 17:23:39 -163.855893 0.000001 BFGS: 9773 17:23:39 -163.855892 0.000001 BFGS: 9774 17:23:39 -163.855893 0.000001 BFGS: 9775 17:23:39 -163.855892 0.000001 BFGS: 9776 17:23:39 -163.855893 0.000001 BFGS: 9777 17:23:39 -163.855893 0.000001 BFGS: 9778 17:23:40 -163.855893 0.000001 BFGS: 9779 17:23:40 -163.855892 0.000001 BFGS: 9780 17:23:40 -163.855893 0.000001 BFGS: 9781 17:23:40 -163.855892 0.000001 BFGS: 9782 17:23:40 -163.855893 0.000001 BFGS: 9783 17:23:40 -163.855892 0.000001 BFGS: 9784 17:23:40 -163.855893 0.000001 BFGS: 9785 17:23:40 -163.855892 0.000001 BFGS: 9786 17:23:40 -163.855893 0.000001 BFGS: 9787 17:23:40 -163.855894 0.000054 BFGS: 9788 17:23:40 -163.855893 0.000001 BFGS: 9789 17:23:41 -163.855892 0.000001 BFGS: 9790 17:23:41 -163.855893 0.000001 BFGS: 9791 17:23:41 -163.855892 0.000001 BFGS: 9792 17:23:41 -163.855893 0.000001 BFGS: 9793 17:23:41 -163.855892 0.000001 BFGS: 9794 17:23:41 -163.855893 0.000001 BFGS: 9795 17:23:41 -163.855892 0.000001 BFGS: 9796 17:23:41 -163.855893 0.000001 BFGS: 9797 17:23:41 -163.855892 0.000001 BFGS: 9798 17:23:41 -163.855893 0.000001 BFGS: 9799 17:23:41 -163.855892 0.000001 BFGS: 9800 17:23:41 -163.855893 0.000001 BFGS: 9801 17:23:42 -163.855893 0.000001 BFGS: 9802 17:23:42 -163.855893 0.000001 BFGS: 9803 17:23:42 -163.855892 0.000001 BFGS: 9804 17:23:42 -163.855893 0.000001 BFGS: 9805 17:23:42 -163.855892 0.000001 BFGS: 9806 17:23:42 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-163.855892 0.000001 BFGS: 9880 17:23:49 -163.855893 0.000001 BFGS: 9881 17:23:49 -163.855892 0.000001 BFGS: 9882 17:23:49 -163.855893 0.000001 BFGS: 9883 17:23:49 -163.855892 0.000001 BFGS: 9884 17:23:49 -163.855893 0.000001 BFGS: 9885 17:23:49 -163.855892 0.000001 BFGS: 9886 17:23:49 -163.855893 0.000001 BFGS: 9887 17:23:49 -163.855892 0.000001 BFGS: 9888 17:23:49 -163.855893 0.000001 BFGS: 9889 17:23:49 -163.855892 0.000001 BFGS: 9890 17:23:49 -163.855893 0.000001 BFGS: 9891 17:23:50 -163.855892 0.000001 BFGS: 9892 17:23:50 -163.855894 0.000054 BFGS: 9893 17:23:50 -163.855893 0.000001 BFGS: 9894 17:23:50 -163.855893 0.000001 BFGS: 9895 17:23:50 -163.855893 0.000001 BFGS: 9896 17:23:50 -163.855893 0.000001 BFGS: 9897 17:23:50 -163.855892 0.000001 BFGS: 9898 17:23:50 -163.855893 0.000001 BFGS: 9899 17:23:50 -163.855892 0.000001 BFGS: 9900 17:23:50 -163.855893 0.000001 BFGS: 9901 17:23:50 -163.855892 0.000001 BFGS: 9902 17:23:51 -163.855893 0.000001 BFGS: 9903 17:23:51 -163.855892 0.000001 BFGS: 9904 17:23:51 -163.855893 0.000001 BFGS: 9905 17:23:51 -163.855892 0.000001 BFGS: 9906 17:23:51 -163.855893 0.000001 BFGS: 9907 17:23:51 -163.855892 0.000001 BFGS: 9908 17:23:51 -163.855893 0.000001 BFGS: 9909 17:23:51 -163.855892 0.000001 BFGS: 9910 17:23:51 -163.855893 0.000001 BFGS: 9911 17:23:51 -163.855892 0.000001 BFGS: 9912 17:23:51 -163.855894 0.000054 BFGS: 9913 17:23:51 -163.855893 0.000001 BFGS: 9914 17:23:52 -163.855894 0.000054 BFGS: 9915 17:23:52 -163.855892 0.000002 BFGS: 9916 17:23:52 -163.855893 0.000001 BFGS: 9917 17:23:52 -163.855892 0.000001 BFGS: 9918 17:23:52 -163.855893 0.000001 BFGS: 9919 17:23:52 -163.855891 0.000002 BFGS: 9920 17:23:52 -163.855893 0.000001 BFGS: 9921 17:23:52 -163.855892 0.000001 BFGS: 9922 17:23:52 -163.855893 0.000001 BFGS: 9923 17:23:52 -163.855892 0.000001 BFGS: 9924 17:23:52 -163.855893 0.000001 BFGS: 9925 17:23:52 -163.855891 0.000002 BFGS: 9926 17:23:53 -163.855893 0.000001 BFGS: 9927 17:23:53 -163.855892 0.000001 BFGS: 9928 17:23:53 -163.855893 0.000001 BFGS: 9929 17:23:53 -163.855891 0.000002 BFGS: 9930 17:23:53 -163.855892 0.000001 BFGS: 9931 17:23:53 -163.855892 0.000001 BFGS: 9932 17:23:53 -163.855892 0.000001 BFGS: 9933 17:23:53 -163.855892 0.000002 BFGS: 9934 17:23:53 -163.855893 0.000001 BFGS: 9935 17:23:53 -163.855892 0.000001 BFGS: 9936 17:23:54 -163.855893 0.000001 BFGS: 9937 17:23:54 -163.855893 0.000001 BFGS: 9938 17:23:54 -163.855893 0.000001 BFGS: 9939 17:23:54 -163.855892 0.000001 BFGS: 9940 17:23:54 -163.855893 0.000001 BFGS: 9941 17:23:54 -163.855893 0.000001 BFGS: 9942 17:23:54 -163.855894 0.000054 BFGS: 9943 17:23:54 -163.855891 0.000002 BFGS: 9944 17:23:54 -163.855892 0.000001 BFGS: 9945 17:23:54 -163.855892 0.000001 BFGS: 9946 17:23:54 -163.855892 0.000001 BFGS: 9947 17:23:55 -163.855892 0.000001 BFGS: 9948 17:23:55 -163.855893 0.000001 BFGS: 9949 17:23:55 -163.855892 0.000002 BFGS: 9950 17:23:55 -163.855893 0.000001 BFGS: 9951 17:23:55 -163.855892 0.000001 BFGS: 9952 17:23:55 -163.855893 0.000001 BFGS: 9953 17:23:55 -163.855894 0.000054 BFGS: 9954 17:23:55 -163.855893 0.000001 BFGS: 9955 17:23:55 -163.855892 0.000001 BFGS: 9956 17:23:55 -163.855892 0.000001 BFGS: 9957 17:23:56 -163.855893 0.000001 BFGS: 9958 17:23:56 -163.855892 0.000001 BFGS: 9959 17:23:56 -163.855892 0.000002 BFGS: 9960 17:23:56 -163.855895 0.000054 BFGS: 9961 17:23:56 -163.855892 0.000002 BFGS: 9962 17:23:56 -163.855893 0.000001 BFGS: 9963 17:23:56 -163.855892 0.000002 BFGS: 9964 17:23:56 -163.855893 0.000001 BFGS: 9965 17:23:56 -163.855891 0.000002 BFGS: 9966 17:23:56 -163.855892 0.000001 BFGS: 9967 17:23:57 -163.855892 0.000001 BFGS: 9968 17:23:57 -163.855892 0.000001 BFGS: 9969 17:23:57 -163.855892 0.000002 BFGS: 9970 17:23:57 -163.855892 0.000001 BFGS: 9971 17:23:57 -163.855892 0.000001 BFGS: 9972 17:23:57 -163.855892 0.000001 BFGS: 9973 17:23:57 -163.855892 0.000001 BFGS: 9974 17:23:57 -163.855893 0.000001 BFGS: 9975 17:23:57 -163.855891 0.000002 BFGS: 9976 17:23:57 -163.855894 0.000054 BFGS: 9977 17:23:57 -163.855892 0.000002 BFGS: 9978 17:23:58 -163.855893 0.000001 BFGS: 9979 17:23:58 -163.855892 0.000001 BFGS: 9980 17:23:58 -163.855893 0.000001 BFGS: 9981 17:23:58 -163.855892 0.000002 BFGS: 9982 17:23:58 -163.855893 0.000001 BFGS: 9983 17:23:58 -163.855894 0.000054 BFGS: 9984 17:23:58 -163.855893 0.000002 BFGS: 9985 17:23:58 -163.855893 0.000001 BFGS: 9986 17:23:58 -163.855894 0.000054 BFGS: 9987 17:23:58 -163.855893 0.000002 BFGS: 9988 17:23:59 -163.855893 0.000001 BFGS: 9989 17:23:59 -163.855893 0.000001 BFGS: 9990 17:23:59 -163.855891 0.000002 BFGS: 9991 17:23:59 -163.855894 0.000001 BFGS: 9992 17:23:59 -163.855892 0.000002 BFGS: 9993 17:23:59 -163.855893 0.000001 BFGS: 9994 17:23:59 -163.855892 0.000001 BFGS: 9995 17:23:59 -163.855893 0.000001 BFGS: 9996 17:23:59 -163.855894 0.000054 BFGS: 9997 17:23:59 -163.855892 0.000001 BFGS: 9998 17:24:00 -163.855892 0.000001 BFGS: 9999 17:24:00 -163.855893 0.000001 BFGS: 10000 17:24:00 -163.855891 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.661716153543715e-07 eV/Angstrom Maximum stress component: 9.700335168000276e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75192645 0.72110348 0.31381511] [0.23252871 0.57260762 0.42872465] [0.21728479 0.98924281 0.68014901] [0.21132717 0.13094287 0.2090762 ] [0.73843753 0.0031809 0.92296413] [0.55818944 0.46034575 0.98518534] [0.13314888 0.63722564 0.05496379] [0.76965098 0.41145089 0.64068257] [0.90191125 0.81523337 0.08412353] [0.99618865 0.67970667 0.52835059] [0.35619426 0.49555967 0.20945343] [0.57341188 0.21868033 0.80858164]] cellpar = Cell([[4.632586488457582, -0.3455075469683403, -0.36537451473225596], [-1.5273518339362449, 4.575841511370557, -0.049174726487822326], [-0.8260482513311417, -0.3590159478444998, 6.376594388227375]]) forces = [[-1.31682530e-07 2.01865932e-08 -5.15727651e-07] [-3.83558947e-07 -3.39771751e-07 5.87295632e-08] [ 5.56593955e-08 1.62898738e-07 5.20304826e-08] [ 2.29196880e-07 5.07309278e-08 -3.65623979e-07] [ 1.01778222e-07 3.76330255e-07 4.87877731e-07] [-8.09002482e-07 1.27112536e-07 1.97872838e-07] [ 6.07058827e-08 1.54723456e-07 -8.29425771e-08] [ 5.72025804e-07 -1.53179369e-07 1.88524080e-07] [ 2.05501964e-07 -9.66171615e-07 -3.15829110e-07] [ 3.40054996e-07 -4.26760061e-07 -2.30528233e-07] [-2.94785342e-07 4.84536525e-07 3.57524641e-07] [ 5.41061712e-08 5.09363737e-07 1.68092223e-07]] stress = [-5.09372952e-10 -9.70033517e-08 4.92948689e-08 -1.22744986e-08 -1.20170707e-09 -8.15509544e-08] energy per atom = -13.654657573190917 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 17:24:14 -114.412480 18.801134 BFGS: 1 17:24:14 -120.113481 15.979530 BFGS: 2 17:24:14 -124.997078 13.243886 BFGS: 3 17:24:14 -128.999358 10.739151 BFGS: 4 17:24:14 -132.222010 8.531294 BFGS: 5 17:24:14 -134.805806 6.610218 BFGS: 6 17:24:14 -136.739690 5.037606 BFGS: 7 17:24:14 -138.113447 3.809758 BFGS: 8 17:24:15 -139.151285 2.814475 BFGS: 9 17:24:15 -139.971344 2.601617 BFGS: 10 17:24:15 -140.589610 2.771861 BFGS: 11 17:24:15 -141.104928 2.939782 BFGS: 12 17:24:15 -141.570577 3.110215 BFGS: 13 17:24:15 -142.015378 3.287070 BFGS: 14 17:24:15 -142.454770 3.473528 BFGS: 15 17:24:15 -142.895391 3.672141 BFGS: 16 17:24:15 -143.335880 3.884955 BFGS: 17 17:24:15 -143.778564 4.110791 BFGS: 18 17:24:15 -144.222304 4.346955 BFGS: 19 17:24:15 -144.668182 4.589438 BFGS: 20 17:24:15 -145.114471 4.831779 BFGS: 21 17:24:16 -145.560990 5.063683 BFGS: 22 17:24:16 -146.004925 5.270151 BFGS: 23 17:24:16 -146.442525 5.413358 BFGS: 24 17:24:16 -146.867856 5.497450 BFGS: 25 17:24:16 -147.258518 5.475669 BFGS: 26 17:24:16 -147.597101 5.405210 BFGS: 27 17:24:16 -147.881335 5.650862 BFGS: 28 17:24:16 -148.135956 5.842253 BFGS: 29 17:24:16 -148.392325 6.006915 BFGS: 30 17:24:16 -148.661264 6.164237 BFGS: 31 17:24:16 -148.940229 6.308145 BFGS: 32 17:24:16 -149.223255 6.442203 BFGS: 33 17:24:16 -149.505506 6.565087 BFGS: 34 17:24:16 -149.778898 6.672009 BFGS: 35 17:24:17 -150.035724 6.895516 BFGS: 36 17:24:17 -150.274331 7.059480 BFGS: 37 17:24:17 -150.495092 6.986178 BFGS: 38 17:24:17 -150.713261 6.668262 BFGS: 39 17:24:17 -150.944129 6.417078 BFGS: 40 17:24:17 -151.180468 6.160873 BFGS: 41 17:24:17 -151.406235 5.859939 BFGS: 42 17:24:17 -151.611368 5.537641 BFGS: 43 17:24:17 -151.789975 5.209710 BFGS: 44 17:24:17 -151.940450 4.867761 BFGS: 45 17:24:17 -152.059873 4.521384 BFGS: 46 17:24:17 -152.151419 4.185040 BFGS: 47 17:24:17 -152.219248 3.845218 BFGS: 48 17:24:18 -152.273843 3.597041 BFGS: 49 17:24:18 -152.354287 3.620803 BFGS: 50 17:24:18 -152.457813 3.706138 BFGS: 51 17:24:18 -152.561728 3.712065 BFGS: 52 17:24:18 -152.656663 3.644098 BFGS: 53 17:24:18 -152.736252 3.745247 BFGS: 54 17:24:18 -152.812985 3.866346 BFGS: 55 17:24:18 -152.894759 3.917250 BFGS: 56 17:24:18 -152.985469 3.994992 BFGS: 57 17:24:18 -153.081829 4.034083 BFGS: 58 17:24:18 -153.181018 4.029866 BFGS: 59 17:24:18 -153.270834 3.992829 BFGS: 60 17:24:18 -153.348546 3.933941 BFGS: 61 17:24:19 -153.412340 3.860679 BFGS: 62 17:24:19 -153.468070 3.779104 BFGS: 63 17:24:19 -153.517399 3.695330 BFGS: 64 17:24:19 -153.563070 3.623560 BFGS: 65 17:24:19 -153.608488 3.608271 BFGS: 66 17:24:19 -153.657935 3.608015 BFGS: 67 17:24:19 -153.708251 3.613717 BFGS: 68 17:24:19 -153.764161 3.577812 BFGS: 69 17:24:19 -153.814052 3.652234 BFGS: 70 17:24:19 -153.853741 3.663055 BFGS: 71 17:24:19 -153.888173 3.606845 BFGS: 72 17:24:19 -153.920648 3.524478 BFGS: 73 17:24:19 -153.952368 3.463127 BFGS: 74 17:24:20 -153.984899 3.430490 BFGS: 75 17:24:20 -154.017942 3.397456 BFGS: 76 17:24:20 -154.052502 3.364961 BFGS: 77 17:24:20 -154.088605 3.333978 BFGS: 78 17:24:20 -154.127447 3.345484 BFGS: 79 17:24:20 -154.169376 3.394931 BFGS: 80 17:24:20 -154.215331 3.450228 BFGS: 81 17:24:20 -154.264056 3.508599 BFGS: 82 17:24:20 -154.315951 3.566514 BFGS: 83 17:24:20 -154.371591 3.620637 BFGS: 84 17:24:20 -154.430264 3.668312 BFGS: 85 17:24:20 -154.492205 3.707233 BFGS: 86 17:24:20 -154.557136 3.735972 BFGS: 87 17:24:20 -154.625213 3.773378 BFGS: 88 17:24:21 -154.693744 3.814659 BFGS: 89 17:24:21 -154.770415 3.841857 BFGS: 90 17:24:21 -154.822947 3.872422 BFGS: 91 17:24:21 -154.902404 3.843473 BFGS: 92 17:24:21 -154.954824 3.841227 BFGS: 93 17:24:21 -155.019163 3.766117 BFGS: 94 17:24:21 -155.065553 3.661242 BFGS: 95 17:24:21 -155.097747 3.536568 BFGS: 96 17:24:21 -155.134736 3.395109 BFGS: 97 17:24:21 -155.163567 3.186867 BFGS: 98 17:24:21 -155.188195 3.242760 BFGS: 99 17:24:21 -155.233000 3.378235 BFGS: 100 17:24:21 -155.276094 3.429324 BFGS: 101 17:24:22 -155.324458 3.442310 BFGS: 102 17:24:22 -155.376927 3.437582 BFGS: 103 17:24:22 -155.427338 3.429541 BFGS: 104 17:24:22 -155.474406 3.425593 BFGS: 105 17:24:22 -155.519490 3.406045 BFGS: 106 17:24:22 -155.564847 3.391402 BFGS: 107 17:24:22 -155.608466 3.371216 BFGS: 108 17:24:22 -155.655749 3.372006 BFGS: 109 17:24:22 -155.712589 3.347011 BFGS: 110 17:24:22 -155.806193 3.319974 BFGS: 111 17:24:22 -155.978673 3.426573 BFGS: 112 17:24:22 -156.151058 3.547197 BFGS: 113 17:24:22 -156.321437 3.687132 BFGS: 114 17:24:23 -156.507492 3.795056 BFGS: 115 17:24:23 -156.735980 3.819422 BFGS: 116 17:24:23 -157.003802 3.733404 BFGS: 117 17:24:23 -157.285784 3.479342 BFGS: 118 17:24:23 -157.538785 3.017557 BFGS: 119 17:24:23 -157.692954 2.955267 BFGS: 120 17:24:23 -157.801455 3.109937 BFGS: 121 17:24:23 -157.894060 3.171395 BFGS: 122 17:24:23 -157.979400 3.173522 BFGS: 123 17:24:23 -158.059179 3.137266 BFGS: 124 17:24:23 -158.134360 3.081112 BFGS: 125 17:24:23 -158.208063 3.091169 BFGS: 126 17:24:23 -158.276758 3.075618 BFGS: 127 17:24:24 -158.343846 3.036181 BFGS: 128 17:24:24 -158.408635 2.965111 BFGS: 129 17:24:24 -158.473045 2.942893 BFGS: 130 17:24:24 -158.538982 2.968767 BFGS: 131 17:24:24 -158.608455 2.986119 BFGS: 132 17:24:24 -158.676750 2.990690 BFGS: 133 17:24:24 -158.748854 2.987634 BFGS: 134 17:24:24 -158.827400 2.979424 BFGS: 135 17:24:24 -158.914081 2.969924 BFGS: 136 17:24:24 -159.002528 2.953864 BFGS: 137 17:24:24 -159.091551 2.926534 BFGS: 138 17:24:24 -159.178624 2.876047 BFGS: 139 17:24:24 -159.261624 2.796338 BFGS: 140 17:24:25 -159.337818 2.680694 BFGS: 141 17:24:25 -159.407863 2.532379 BFGS: 142 17:24:25 -159.471243 2.356775 BFGS: 143 17:24:25 -159.531017 2.166489 BFGS: 144 17:24:25 -159.589946 2.063585 BFGS: 145 17:24:25 -159.647976 2.037958 BFGS: 146 17:24:25 -159.708160 1.927283 BFGS: 147 17:24:25 -159.769019 1.887031 BFGS: 148 17:24:25 -159.832220 1.717279 BFGS: 149 17:24:25 -159.895205 1.668064 BFGS: 150 17:24:25 -159.961838 1.461245 BFGS: 151 17:24:25 -160.025918 1.374226 BFGS: 152 17:24:25 -160.089651 1.177885 BFGS: 153 17:24:26 -160.151063 1.042054 BFGS: 154 17:24:26 -160.212956 0.879469 BFGS: 155 17:24:26 -160.271751 0.820562 BFGS: 156 17:24:26 -160.328822 0.790086 BFGS: 157 17:24:26 -160.383234 0.782987 BFGS: 158 17:24:26 -160.434628 0.801155 BFGS: 159 17:24:26 -160.484114 0.845698 BFGS: 160 17:24:26 -160.532072 0.906725 BFGS: 161 17:24:26 -160.581086 0.996104 BFGS: 162 17:24:26 -160.630639 1.120757 BFGS: 163 17:24:26 -160.678803 1.320221 BFGS: 164 17:24:26 -160.727190 1.520398 BFGS: 165 17:24:26 -160.776372 1.722566 BFGS: 166 17:24:26 -160.824411 1.930256 BFGS: 167 17:24:27 -160.872821 2.130120 BFGS: 168 17:24:27 -160.921622 2.318440 BFGS: 169 17:24:27 -160.967908 2.485596 BFGS: 170 17:24:27 -161.013496 2.620335 BFGS: 171 17:24:27 -161.055025 2.715153 BFGS: 172 17:24:27 -161.096699 2.750697 BFGS: 173 17:24:27 -161.148431 2.700093 BFGS: 174 17:24:27 -161.211131 2.589258 BFGS: 175 17:24:27 -161.286652 2.586267 BFGS: 176 17:24:27 -161.353494 2.536788 BFGS: 177 17:24:27 -161.417266 2.494605 BFGS: 178 17:24:27 -161.483455 2.369769 BFGS: 179 17:24:27 -161.554519 2.277992 BFGS: 180 17:24:28 -161.629594 2.149426 BFGS: 181 17:24:28 -161.695506 2.015506 BFGS: 182 17:24:28 -161.760800 1.985699 BFGS: 183 17:24:28 -161.820972 1.967302 BFGS: 184 17:24:28 -161.879257 1.937751 BFGS: 185 17:24:28 -161.933179 1.881985 BFGS: 186 17:24:28 -161.985220 1.819937 BFGS: 187 17:24:28 -162.031492 1.730730 BFGS: 188 17:24:28 -162.074443 1.643151 BFGS: 189 17:24:28 -162.113525 1.528238 BFGS: 190 17:24:28 -162.151032 1.425182 BFGS: 191 17:24:28 -162.185358 1.292359 BFGS: 192 17:24:29 -162.218948 1.187412 BFGS: 193 17:24:29 -162.249549 1.052762 BFGS: 194 17:24:29 -162.280020 1.053530 BFGS: 195 17:24:29 -162.309109 1.039375 BFGS: 196 17:24:29 -162.338407 1.084788 BFGS: 197 17:24:29 -162.367348 1.084461 BFGS: 198 17:24:29 -162.397634 1.103990 BFGS: 199 17:24:29 -162.427610 1.079583 BFGS: 200 17:24:29 -162.457762 1.061055 BFGS: 201 17:24:29 -162.489034 1.009415 BFGS: 202 17:24:29 -162.521458 0.957642 BFGS: 203 17:24:29 -162.555575 0.879035 BFGS: 204 17:24:29 -162.590089 0.801195 BFGS: 205 17:24:29 -162.625129 0.741679 BFGS: 206 17:24:30 -162.659046 0.728774 BFGS: 207 17:24:30 -162.694972 0.719456 BFGS: 208 17:24:30 -162.725253 0.727224 BFGS: 209 17:24:30 -162.754693 0.763144 BFGS: 210 17:24:30 -162.777377 0.779909 BFGS: 211 17:24:30 -162.801548 0.962352 BFGS: 212 17:24:30 -162.827567 1.197620 BFGS: 213 17:24:30 -162.867285 1.378145 BFGS: 214 17:24:30 -162.902012 1.422068 BFGS: 215 17:24:30 -162.933663 1.412956 BFGS: 216 17:24:30 -162.959125 1.351783 BFGS: 217 17:24:30 -162.980855 1.306014 BFGS: 218 17:24:30 -163.001781 1.242721 BFGS: 219 17:24:31 -163.021515 1.203532 BFGS: 220 17:24:31 -163.043083 1.143826 BFGS: 221 17:24:31 -163.063863 1.108894 BFGS: 222 17:24:31 -163.085791 1.038755 BFGS: 223 17:24:31 -163.108893 1.001524 BFGS: 224 17:24:31 -163.128624 0.916560 BFGS: 225 17:24:31 -163.147511 0.893430 BFGS: 226 17:24:31 -163.166084 0.837786 BFGS: 227 17:24:31 -163.185467 0.871033 BFGS: 228 17:24:31 -163.206631 0.901665 BFGS: 229 17:24:31 -163.228990 0.922901 BFGS: 230 17:24:31 -163.252109 0.934714 BFGS: 231 17:24:31 -163.276075 0.950299 BFGS: 232 17:24:32 -163.302111 0.956862 BFGS: 233 17:24:32 -163.328756 0.979526 BFGS: 234 17:24:32 -163.356953 1.027811 BFGS: 235 17:24:32 -163.385297 1.082618 BFGS: 236 17:24:32 -163.415077 1.114730 BFGS: 237 17:24:32 -163.445681 1.153528 BFGS: 238 17:24:32 -163.475570 1.169327 BFGS: 239 17:24:32 -163.505154 1.189832 BFGS: 240 17:24:32 -163.534139 1.188461 BFGS: 241 17:24:32 -163.565852 1.190307 BFGS: 242 17:24:32 -163.593769 1.172721 BFGS: 243 17:24:32 -163.622158 1.155386 BFGS: 244 17:24:32 -163.648352 1.121217 BFGS: 245 17:24:33 -163.674926 1.085752 BFGS: 246 17:24:33 -163.698448 1.034686 BFGS: 247 17:24:33 -163.722087 0.980775 BFGS: 248 17:24:33 -163.743156 0.912681 BFGS: 249 17:24:33 -163.764225 0.867046 BFGS: 250 17:24:33 -163.781979 0.835039 BFGS: 251 17:24:33 -163.798886 0.794212 BFGS: 252 17:24:33 -163.811522 0.726160 BFGS: 253 17:24:33 -163.825709 0.749642 BFGS: 254 17:24:33 -163.835372 0.760184 BFGS: 255 17:24:33 -163.844213 0.775956 BFGS: 256 17:24:33 -163.852969 0.688072 BFGS: 257 17:24:33 -163.863835 0.612702 BFGS: 258 17:24:34 -163.871741 0.526996 BFGS: 259 17:24:34 -163.875478 0.525692 BFGS: 260 17:24:34 -163.882507 0.555711 BFGS: 261 17:24:34 -163.887824 0.599711 BFGS: 262 17:24:34 -163.893144 0.628394 BFGS: 263 17:24:34 -163.899394 0.645509 BFGS: 264 17:24:34 -163.906957 0.628735 BFGS: 265 17:24:34 -163.914863 0.601320 BFGS: 266 17:24:34 -163.921284 0.536433 BFGS: 267 17:24:34 -163.926743 0.503392 BFGS: 268 17:24:34 -163.931286 0.448782 BFGS: 269 17:24:34 -163.935365 0.481228 BFGS: 270 17:24:34 -163.938519 0.484618 BFGS: 271 17:24:34 -163.940887 0.557634 BFGS: 272 17:24:35 -163.942564 0.606799 BFGS: 273 17:24:35 -163.944541 0.642238 BFGS: 274 17:24:35 -163.947617 0.663204 BFGS: 275 17:24:35 -163.950618 0.635147 BFGS: 276 17:24:35 -163.952680 0.603400 BFGS: 277 17:24:35 -163.955039 0.559288 BFGS: 278 17:24:35 -163.956984 0.530723 BFGS: 279 17:24:35 -163.958482 0.509542 BFGS: 280 17:24:35 -163.959566 0.505080 BFGS: 281 17:24:35 -163.960136 0.497924 BFGS: 282 17:24:35 -163.960710 0.489958 BFGS: 283 17:24:35 -163.961193 0.485667 BFGS: 284 17:24:35 -163.961724 0.490578 BFGS: 285 17:24:36 -163.962272 0.483952 BFGS: 286 17:24:36 -163.962708 0.464261 BFGS: 287 17:24:36 -163.963128 0.469114 BFGS: 288 17:24:36 -163.963797 0.495942 BFGS: 289 17:24:36 -163.964513 0.527852 BFGS: 290 17:24:36 -163.964620 0.549086 BFGS: 291 17:24:36 -163.965464 0.548788 BFGS: 292 17:24:36 -163.966022 0.521233 BFGS: 293 17:24:36 -163.966488 0.476465 BFGS: 294 17:24:36 -163.967057 0.443138 BFGS: 295 17:24:36 -163.967746 0.430104 BFGS: 296 17:24:36 -163.968059 0.434525 BFGS: 297 17:24:36 -163.968251 0.447715 BFGS: 298 17:24:37 -163.968418 0.463420 BFGS: 299 17:24:37 -163.968798 0.476879 BFGS: 300 17:24:37 -163.968425 0.483845 BFGS: 301 17:24:37 -163.968993 0.479863 BFGS: 302 17:24:37 -163.970134 0.465507 BFGS: 303 17:24:37 -163.971542 0.446464 BFGS: 304 17:24:37 -163.972699 0.425220 BFGS: 305 17:24:37 -163.974012 0.403980 BFGS: 306 17:24:37 -163.974780 0.383535 BFGS: 307 17:24:37 -163.975046 0.364715 BFGS: 308 17:24:37 -163.975597 0.348224 BFGS: 309 17:24:37 -163.976153 0.334034 BFGS: 310 17:24:37 -163.975418 0.321653 BFGS: 311 17:24:37 -163.976133 0.311049 BFGS: 312 17:24:38 -163.975354 0.301437 BFGS: 313 17:24:38 -163.975651 0.300042 BFGS: 314 17:24:38 -163.975843 0.299414 BFGS: 315 17:24:38 -163.975722 0.297553 BFGS: 316 17:24:38 -163.976055 0.295009 BFGS: 317 17:24:38 -163.975542 0.292048 BFGS: 318 17:24:38 -163.975050 0.289236 BFGS: 319 17:24:38 -163.974383 0.285727 BFGS: 320 17:24:38 -163.974089 0.281884 BFGS: 321 17:24:38 -163.974393 0.277477 BFGS: 322 17:24:38 -163.975172 0.272619 BFGS: 323 17:24:38 -163.977453 0.267177 BFGS: 324 17:24:38 -163.978247 0.261683 BFGS: 325 17:24:39 -163.978863 0.255027 BFGS: 326 17:24:39 -163.979670 0.248910 BFGS: 327 17:24:39 -163.980052 0.242048 BFGS: 328 17:24:39 -163.981116 0.235334 BFGS: 329 17:24:39 -163.981733 0.228069 BFGS: 330 17:24:39 -163.982790 0.220860 BFGS: 331 17:24:39 -163.984129 0.212564 BFGS: 332 17:24:39 -163.985333 0.205910 BFGS: 333 17:24:39 -163.986617 0.241574 BFGS: 334 17:24:39 -163.988154 0.218367 BFGS: 335 17:24:39 -163.989678 0.205408 BFGS: 336 17:24:39 -163.991015 0.196181 BFGS: 337 17:24:39 -163.992021 0.192583 BFGS: 338 17:24:40 -163.993291 0.194815 BFGS: 339 17:24:40 -163.994497 0.196120 BFGS: 340 17:24:40 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-164.102691 0.000001 BFGS: 9897 17:38:28 -164.102691 0.000001 BFGS: 9898 17:38:28 -164.102691 0.000001 BFGS: 9899 17:38:28 -164.102691 0.000001 BFGS: 9900 17:38:28 -164.102691 0.000001 BFGS: 9901 17:38:28 -164.102734 0.000063 BFGS: 9902 17:38:28 -164.102735 0.000063 BFGS: 9903 17:38:28 -164.102691 0.000001 BFGS: 9904 17:38:28 -164.102691 0.000001 BFGS: 9905 17:38:29 -164.102735 0.000063 BFGS: 9906 17:38:29 -164.102691 0.000001 BFGS: 9907 17:38:29 -164.102691 0.000001 BFGS: 9908 17:38:29 -164.102691 0.000001 BFGS: 9909 17:38:29 -164.102735 0.000063 BFGS: 9910 17:38:29 -164.102691 0.000001 BFGS: 9911 17:38:29 -164.102691 0.000000 BFGS: 9912 17:38:29 -164.102691 0.000001 BFGS: 9913 17:38:29 -164.102691 0.000001 BFGS: 9914 17:38:29 -164.102734 0.000063 BFGS: 9915 17:38:29 -164.102691 0.000001 BFGS: 9916 17:38:30 -164.102691 0.000001 BFGS: 9917 17:38:30 -164.102692 0.000001 BFGS: 9918 17:38:30 -164.102690 0.000001 BFGS: 9919 17:38:30 -164.102692 0.000001 BFGS: 9920 17:38:30 -164.102691 0.000001 BFGS: 9921 17:38:30 -164.102692 0.000001 BFGS: 9922 17:38:30 -164.102734 0.000063 BFGS: 9923 17:38:30 -164.102691 0.000001 BFGS: 9924 17:38:30 -164.102735 0.000063 BFGS: 9925 17:38:30 -164.102691 0.000001 BFGS: 9926 17:38:30 -164.102692 0.000001 BFGS: 9927 17:38:30 -164.102691 0.000001 BFGS: 9928 17:38:31 -164.102735 0.000063 BFGS: 9929 17:38:31 -164.102691 0.000001 BFGS: 9930 17:38:31 -164.102692 0.000001 BFGS: 9931 17:38:31 -164.102690 0.000001 BFGS: 9932 17:38:31 -164.102692 0.000001 BFGS: 9933 17:38:31 -164.102691 0.000001 BFGS: 9934 17:38:31 -164.102691 0.000001 BFGS: 9935 17:38:31 -164.102691 0.000001 BFGS: 9936 17:38:31 -164.102691 0.000001 BFGS: 9937 17:38:31 -164.102734 0.000063 BFGS: 9938 17:38:31 -164.102691 0.000001 BFGS: 9939 17:38:31 -164.102692 0.000001 BFGS: 9940 17:38:31 -164.102690 0.000001 BFGS: 9941 17:38:32 -164.102692 0.000001 BFGS: 9942 17:38:32 -164.102691 0.000001 BFGS: 9943 17:38:32 -164.102691 0.000001 BFGS: 9944 17:38:32 -164.102734 0.000063 BFGS: 9945 17:38:32 -164.102691 0.000001 BFGS: 9946 17:38:32 -164.102691 0.000001 BFGS: 9947 17:38:32 -164.102691 0.000001 BFGS: 9948 17:38:32 -164.102692 0.000001 BFGS: 9949 17:38:32 -164.102691 0.000000 BFGS: 9950 17:38:32 -164.102735 0.000063 BFGS: 9951 17:38:32 -164.102735 0.000063 BFGS: 9952 17:38:32 -164.102691 0.000001 BFGS: 9953 17:38:33 -164.102691 0.000001 BFGS: 9954 17:38:33 -164.102691 0.000001 BFGS: 9955 17:38:33 -164.102734 0.000063 BFGS: 9956 17:38:33 -164.102734 0.000063 BFGS: 9957 17:38:33 -164.102692 0.000001 BFGS: 9958 17:38:33 -164.102691 0.000001 BFGS: 9959 17:38:33 -164.102734 0.000063 BFGS: 9960 17:38:33 -164.102691 0.000001 BFGS: 9961 17:38:33 -164.102691 0.000001 BFGS: 9962 17:38:33 -164.102692 0.000001 BFGS: 9963 17:38:33 -164.102690 0.000001 BFGS: 9964 17:38:33 -164.102735 0.000063 BFGS: 9965 17:38:33 -164.102691 0.000001 BFGS: 9966 17:38:34 -164.102691 0.000001 BFGS: 9967 17:38:34 -164.102691 0.000001 BFGS: 9968 17:38:34 -164.102735 0.000063 BFGS: 9969 17:38:34 -164.102691 0.000001 BFGS: 9970 17:38:34 -164.102692 0.000001 BFGS: 9971 17:38:34 -164.102734 0.000063 BFGS: 9972 17:38:34 -164.102691 0.000001 BFGS: 9973 17:38:34 -164.102692 0.000001 BFGS: 9974 17:38:34 -164.102691 0.000001 BFGS: 9975 17:38:34 -164.102691 0.000001 BFGS: 9976 17:38:34 -164.102691 0.000001 BFGS: 9977 17:38:34 -164.102735 0.000063 BFGS: 9978 17:38:34 -164.102734 0.000063 BFGS: 9979 17:38:35 -164.102691 0.000001 BFGS: 9980 17:38:35 -164.102692 0.000001 BFGS: 9981 17:38:35 -164.102691 0.000001 BFGS: 9982 17:38:35 -164.102691 0.000001 BFGS: 9983 17:38:35 -164.102691 0.000001 BFGS: 9984 17:38:35 -164.102691 0.000001 BFGS: 9985 17:38:35 -164.102734 0.000063 BFGS: 9986 17:38:35 -164.102691 0.000001 BFGS: 9987 17:38:35 -164.102692 0.000001 BFGS: 9988 17:38:35 -164.102733 0.000063 BFGS: 9989 17:38:35 -164.102691 0.000001 BFGS: 9990 17:38:35 -164.102691 0.000001 BFGS: 9991 17:38:35 -164.102691 0.000001 BFGS: 9992 17:38:36 -164.102691 0.000001 BFGS: 9993 17:38:36 -164.102692 0.000001 BFGS: 9994 17:38:36 -164.102691 0.000001 BFGS: 9995 17:38:36 -164.102691 0.000001 BFGS: 9996 17:38:36 -164.102691 0.000001 BFGS: 9997 17:38:36 -164.102691 0.000001 BFGS: 9998 17:38:36 -164.102735 0.000063 BFGS: 9999 17:38:36 -164.102735 0.000063 BFGS: 10000 17:38:36 -164.102735 0.000063 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.777011995392049e-05 eV/Angstrom Maximum stress component: 1.6513289385207907e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.01434061 0.01434061 0.03015834] [0.90232652 0.90232652 0.53015833] [0.22204838 0.65136829 0.91725801] [0.65136829 0.22204837 0.14305866] [0.95833308 0.45833351 0.28015855] [0.26529826 0.69461807 0.417258 ] [0.45833351 0.95833308 0.78015811] [0.69461807 0.26529827 0.64305867] [0.66941216 0.09527288 0.78524282] [0.24725459 0.82139366 0.77507375] [0.09527288 0.66941216 0.27507385] [0.82139366 0.24725459 0.28524292]] cellpar = Cell([[5.415821059332711, 0.18603169422141563, 4.056683528334705], [0.677102088875062, 6.242580254034373, -2.5286618272066153], [-0.6147355969272944, -0.6838144044939092, 5.3281402363458845]]) forces = [[ 2.71778121e-05 -3.30021194e-06 5.66944997e-06] [ 2.52422894e-05 1.85419622e-06 -2.80110647e-07] [ 1.25118091e-05 -5.84829874e-06 -5.20043967e-06] [-2.65030222e-05 5.90306542e-06 2.54651754e-06] [ 2.12070473e-05 -5.98035470e-06 3.14792439e-06] [ 1.18475216e-05 4.05798654e-07 4.64453793e-06] [-2.45280268e-05 5.73562067e-07 -1.17646772e-05] [-1.72357933e-05 9.91934515e-06 -4.39591603e-06] [ 4.77701200e-05 -5.50721566e-06 2.30244326e-05] [-1.79279675e-05 -6.20575530e-06 -8.60569573e-06] [-4.70465767e-05 1.35994083e-05 -5.51943700e-06] [-1.25152130e-05 -5.41353947e-06 -3.26658611e-06]] stress = [ 1.31892659e-06 1.61835695e-06 1.65132894e-06 4.80579619e-07 -1.48907801e-07 1.14937937e-06] energy per atom = -13.67522787788827 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 17:38:50 -134.110745 31.432935 BFGS: 1 17:38:50 -137.894833 25.827130 BFGS: 2 17:38:51 -141.921584 20.855594 BFGS: 3 17:38:51 -144.950250 16.838231 BFGS: 4 17:38:51 -147.223904 13.672491 BFGS: 5 17:38:51 -148.991281 11.128756 BFGS: 6 17:38:51 -150.387776 9.161544 BFGS: 7 17:38:51 -151.516356 7.628391 BFGS: 8 17:38:51 -152.440547 6.427956 BFGS: 9 17:38:51 -153.207644 5.471264 BFGS: 10 17:38:51 -153.852411 4.710635 BFGS: 11 17:38:51 -154.403639 4.106241 BFGS: 12 17:38:51 -154.884372 3.637898 BFGS: 13 17:38:51 -155.314242 3.289463 BFGS: 14 17:38:52 -155.708366 3.088136 BFGS: 15 17:38:52 -156.080929 3.095723 BFGS: 16 17:38:52 -156.442973 3.150249 BFGS: 17 17:38:52 -156.803460 3.237385 BFGS: 18 17:38:52 -157.152616 3.288064 BFGS: 19 17:38:52 -157.488865 3.236885 BFGS: 20 17:38:52 -157.847367 3.294953 BFGS: 21 17:38:52 -158.202769 3.325270 BFGS: 22 17:38:52 -158.547276 3.153609 BFGS: 23 17:38:52 -158.867594 2.659360 BFGS: 24 17:38:52 -159.147651 1.950916 BFGS: 25 17:38:53 -159.410388 2.607236 BFGS: 26 17:38:53 -159.687883 3.237233 BFGS: 27 17:38:53 -159.963286 3.372095 BFGS: 28 17:38:53 -160.224606 3.432551 BFGS: 29 17:38:53 -160.472123 3.355860 BFGS: 30 17:38:53 -160.702344 2.994137 BFGS: 31 17:38:53 -160.909834 2.380474 BFGS: 32 17:38:53 -161.100800 2.230803 BFGS: 33 17:38:53 -161.286706 1.939024 BFGS: 34 17:38:53 -161.431450 1.523028 BFGS: 35 17:38:53 -161.556483 1.259099 BFGS: 36 17:38:53 -161.656202 1.031793 BFGS: 37 17:38:54 -161.742221 1.034600 BFGS: 38 17:38:54 -161.811755 1.010498 BFGS: 39 17:38:54 -161.875180 0.924690 BFGS: 40 17:38:54 -161.935260 0.811037 BFGS: 41 17:38:54 -161.994170 0.783165 BFGS: 42 17:38:54 -162.051143 0.830030 BFGS: 43 17:38:54 -162.103091 0.848283 BFGS: 44 17:38:54 -162.151194 0.846204 BFGS: 45 17:38:54 -162.196741 0.823415 BFGS: 46 17:38:54 -162.237493 0.785104 BFGS: 47 17:38:54 -162.273682 0.730935 BFGS: 48 17:38:54 -162.305461 0.662672 BFGS: 49 17:38:54 -162.333591 0.580102 BFGS: 50 17:38:55 -162.358255 0.484135 BFGS: 51 17:38:55 -162.381532 0.435621 BFGS: 52 17:38:55 -162.404194 0.495206 BFGS: 53 17:38:55 -162.427545 0.527390 BFGS: 54 17:38:55 -162.453479 0.534994 BFGS: 55 17:38:55 -162.481432 0.522141 BFGS: 56 17:38:55 -162.512103 0.493679 BFGS: 57 17:38:55 -162.544961 0.458676 BFGS: 58 17:38:55 -162.580031 0.502064 BFGS: 59 17:38:55 -162.617423 0.531594 BFGS: 60 17:38:55 -162.656782 0.550789 BFGS: 61 17:38:55 -162.683161 0.527368 BFGS: 62 17:38:56 -162.701390 0.410457 BFGS: 63 17:38:56 -162.722000 0.299627 BFGS: 64 17:38:56 -162.739341 0.342108 BFGS: 65 17:38:56 -162.753425 0.352591 BFGS: 66 17:38:56 -162.767741 0.393661 BFGS: 67 17:38:56 -162.780040 0.323347 BFGS: 68 17:38:56 -162.792063 0.308086 BFGS: 69 17:38:56 -162.802681 0.371365 BFGS: 70 17:38:56 -162.814464 0.442711 BFGS: 71 17:38:56 -162.826432 0.354748 BFGS: 72 17:38:56 -162.838906 0.316170 BFGS: 73 17:38:57 -162.850834 0.324528 BFGS: 74 17:38:57 -162.861719 0.301354 BFGS: 75 17:38:57 -162.873800 0.358319 BFGS: 76 17:38:57 -162.885166 0.256650 BFGS: 77 17:38:57 -162.894399 0.246744 BFGS: 78 17:38:57 -162.901720 0.243323 BFGS: 79 17:38:57 -162.907912 0.305523 BFGS: 80 17:38:57 -162.914849 0.243072 BFGS: 81 17:38:57 -162.921640 0.216017 BFGS: 82 17:38:57 -162.924739 0.170533 BFGS: 83 17:38:57 -162.927516 0.171123 BFGS: 84 17:38:58 -162.930018 0.172801 BFGS: 85 17:38:58 -162.932927 0.191818 BFGS: 86 17:38:58 -162.937593 0.227086 BFGS: 87 17:38:58 -162.943550 0.247645 BFGS: 88 17:38:58 -162.949630 0.310016 BFGS: 89 17:38:58 -162.956362 0.345219 BFGS: 90 17:38:58 -162.963340 0.354542 BFGS: 91 17:38:58 -162.969992 0.351233 BFGS: 92 17:38:58 -162.976236 0.338757 BFGS: 93 17:38:58 -162.982493 0.321885 BFGS: 94 17:38:58 -162.988391 0.301988 BFGS: 95 17:38:58 -162.994064 0.281115 BFGS: 96 17:38:59 -162.999003 0.266461 BFGS: 97 17:38:59 -163.003275 0.255517 BFGS: 98 17:38:59 -163.007731 0.241641 BFGS: 99 17:38:59 -163.013018 0.225630 BFGS: 100 17:38:59 -163.017456 0.208646 BFGS: 101 17:38:59 -163.021624 0.218405 BFGS: 102 17:38:59 -163.025759 0.231272 BFGS: 103 17:38:59 -163.029297 0.241878 BFGS: 104 17:38:59 -163.033031 0.250316 BFGS: 105 17:38:59 -163.036498 0.257076 BFGS: 106 17:38:59 -163.040607 0.261740 BFGS: 107 17:39:00 -163.043613 0.264418 BFGS: 108 17:39:00 -163.046901 0.265846 BFGS: 109 17:39:00 -163.049830 0.265631 BFGS: 110 17:39:00 -163.053664 0.264163 BFGS: 111 17:39:00 -163.056530 0.261211 BFGS: 112 17:39:00 -163.059278 0.257696 BFGS: 113 17:39:00 -163.062555 0.252738 BFGS: 114 17:39:00 -163.065643 0.247572 BFGS: 115 17:39:00 -163.068930 0.241108 BFGS: 116 17:39:00 -163.072432 0.234802 BFGS: 117 17:39:00 -163.075868 0.227350 BFGS: 118 17:39:00 -163.078899 0.220253 BFGS: 119 17:39:01 -163.083447 0.224241 BFGS: 120 17:39:01 -163.087349 0.238204 BFGS: 121 17:39:01 -163.091316 0.259839 BFGS: 122 17:39:01 -163.095434 0.272179 BFGS: 123 17:39:01 -163.099330 0.296042 BFGS: 124 17:39:01 -163.103875 0.306533 BFGS: 125 17:39:01 -163.108439 0.330628 BFGS: 126 17:39:01 -163.112854 0.344501 BFGS: 127 17:39:01 -163.117257 0.362842 BFGS: 128 17:39:01 -163.122168 0.383116 BFGS: 129 17:39:01 -163.127727 0.392621 BFGS: 130 17:39:02 -163.133472 0.420821 BFGS: 131 17:39:02 -163.139062 0.423899 BFGS: 132 17:39:02 -163.144438 0.451839 BFGS: 133 17:39:02 -163.151642 0.454733 BFGS: 134 17:39:02 -163.157362 0.479102 BFGS: 135 17:39:02 -163.164191 0.482338 BFGS: 136 17:39:02 -163.171287 0.502557 BFGS: 137 17:39:02 -163.179144 0.505063 BFGS: 138 17:39:02 -163.186206 0.521270 BFGS: 139 17:39:02 -163.194433 0.520552 BFGS: 140 17:39:02 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-163.492071 0.000000 BFGS: 9897 17:52:47 -163.492072 0.000000 BFGS: 9898 17:52:47 -163.492071 0.000000 BFGS: 9899 17:52:47 -163.492072 0.000000 BFGS: 9900 17:52:47 -163.492071 0.000000 BFGS: 9901 17:52:48 -163.492071 0.000000 BFGS: 9902 17:52:48 -163.492071 0.000000 BFGS: 9903 17:52:48 -163.492072 0.000000 BFGS: 9904 17:52:48 -163.492071 0.000000 BFGS: 9905 17:52:48 -163.492071 0.000000 BFGS: 9906 17:52:48 -163.492071 0.000000 BFGS: 9907 17:52:48 -163.492071 0.000000 BFGS: 9908 17:52:48 -163.492071 0.000000 BFGS: 9909 17:52:48 -163.492071 0.000000 BFGS: 9910 17:52:48 -163.492071 0.000000 BFGS: 9911 17:52:48 -163.492071 0.000000 BFGS: 9912 17:52:49 -163.492071 0.000000 BFGS: 9913 17:52:49 -163.492072 0.000000 BFGS: 9914 17:52:49 -163.492071 0.000000 BFGS: 9915 17:52:49 -163.492072 0.000000 BFGS: 9916 17:52:49 -163.492071 0.000000 BFGS: 9917 17:52:49 -163.492072 0.000000 BFGS: 9918 17:52:49 -163.492071 0.000000 BFGS: 9919 17:52:49 -163.492071 0.000000 BFGS: 9920 17:52:49 -163.492071 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-163.492071 0.000000 BFGS: 9970 17:52:54 -163.492071 0.000000 BFGS: 9971 17:52:54 -163.492071 0.000000 BFGS: 9972 17:52:54 -163.492071 0.000000 BFGS: 9973 17:52:54 -163.492071 0.000000 BFGS: 9974 17:52:54 -163.492071 0.000000 BFGS: 9975 17:52:54 -163.492071 0.000000 BFGS: 9976 17:52:55 -163.492071 0.000000 BFGS: 9977 17:52:55 -163.492072 0.000000 BFGS: 9978 17:52:55 -163.492071 0.000000 BFGS: 9979 17:52:55 -163.492071 0.000000 BFGS: 9980 17:52:55 -163.492071 0.000000 BFGS: 9981 17:52:55 -163.492072 0.000000 BFGS: 9982 17:52:55 -163.492071 0.000000 BFGS: 9983 17:52:55 -163.492071 0.000000 BFGS: 9984 17:52:55 -163.492071 0.000000 BFGS: 9985 17:52:55 -163.492072 0.000000 BFGS: 9986 17:52:55 -163.492071 0.000000 BFGS: 9987 17:52:56 -163.492071 0.000000 BFGS: 9988 17:52:56 -163.492071 0.000000 BFGS: 9989 17:52:56 -163.492071 0.000000 BFGS: 9990 17:52:56 -163.492071 0.000000 BFGS: 9991 17:52:56 -163.492072 0.000000 BFGS: 9992 17:52:56 -163.492071 0.000000 BFGS: 9993 17:52:56 -163.492072 0.000000 BFGS: 9994 17:52:56 -163.492071 0.000000 BFGS: 9995 17:52:56 -163.492071 0.000000 BFGS: 9996 17:52:56 -163.492071 0.000000 BFGS: 9997 17:52:56 -163.492072 0.000000 BFGS: 9998 17:52:56 -163.492071 0.000000 BFGS: 9999 17:52:56 -163.492071 0.000000 BFGS: 10000 17:52:57 -163.492071 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0862600860818709e-07 eV/Angstrom Maximum stress component: 2.3076295482965837e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.42554892 0.240988 0.38999026] [0.08219459 0.63319566 0.44257128] [0.92338297 0.191184 0.447757 ] [0.59210493 0.51664861 0.7499999 ] [0.59210514 0.01664853 0.75000025] [0.75866103 0.79230839 0.11000997] [0.10201557 0.40010072 0.05742836] [0.26082684 0.84211283 0.05224301] [0.03614341 0.70967884 0.16491681] [0.54867876 0.79998484 0.913986 ] [0.14806674 0.32361739 0.33508279] [0.63553112 0.23331218 0.58601435]] cellpar = Cell([[5.3773353638995545, 0.565802257805268, 0.25940991501159755], [0.056827889715400315, 5.435459289214743, -0.6444247050760454], [0.3258659184348611, -0.30086621630944427, 5.335390846950373]]) forces = [[ 2.01168115e-08 -4.80482794e-09 8.83172999e-09] [-1.45629170e-08 4.97902990e-09 1.05916270e-08] [-6.26783473e-08 -2.50507408e-08 1.47733188e-08] [-3.07477296e-08 -6.08165603e-08 1.69692901e-08] [ 1.24467478e-08 1.13487700e-08 -7.44246044e-09] [ 3.31295795e-08 9.38566100e-09 2.27882927e-08] [ 4.44867508e-08 2.53750518e-08 -2.14935959e-08] [ 3.26911187e-08 2.98689680e-08 -1.00278909e-08] [-9.56481522e-08 6.97747644e-09 5.81995796e-08] [-4.28123350e-11 2.55804654e-08 -1.16944679e-09] [ 1.78444341e-08 -1.17753614e-09 1.66055748e-08] [ 4.29645181e-08 -2.16657514e-08 -1.08626009e-07]] stress = [-1.20589210e-09 -9.80870046e-10 -2.30762955e-09 -5.14930505e-10 -1.75398769e-10 9.74841347e-10] energy per atom = -13.624339272767402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_aP12_2_ac3i_2i. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.